3-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-4-ethyl-4H-1,2,4-triazole

• ChemBase编号: 724627
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(c2n(CCc3n(cnn3)CC)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCc1nncn1CC
• InChI: InChI=1S/C16H23N7/c1-3-5-6-14-18-11-13(20-14)16-17-8-10-23(16)9-7-15-21-19-12-22(15)4-2/h8,10-12H,3-7,9H2,1-2H3,(H,18,20)
• InChIKey: LMKMEVSSCWGQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-4-ethyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{2-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl}-4-ethyl-1,2,4-triazole
• 别名: 2'-butyl-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.691853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.269624
• LogD (pH = 7.4): 1.6127224
• Log P: 1.619555
• 摩尔折射率: 101.3188 cm^3
• 极化性: 34.17792 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.73
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8